3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide

C12H22O2S — CID 67002011

IUPAC3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCC1C(C)=C(C)C(CCC)S1(=O)=O
InChIInChI=1S/C12H22O2S/c1-5-7-11-9(3)10(4)12(8-6-2)15(11,13)14/h11-12H,5-8H2,1-4H3
InChIKeyYAYKZURIHFHVBU-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.09
Rot. Bonds4

About 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide

3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 67002011) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID67002011
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCC1C(C)=C(C)C(CCC)S1(=O)=O
InChIInChI=1S/C12H22O2S/c1-5-7-11-9(3)10(4)12(8-6-2)15(11,13)14/h11-12H,5-8H2,1-4H3
InChIKeyYAYKZURIHFHVBU-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide (CID 67002011) is 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide is CCCC1C(C)=C(C)C(CCC)S1(=O)=O.
What is the InChIKey of 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is YAYKZURIHFHVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-5-7-11-9(3)10(4)12(8-6-2)15(11,13)14/h11-12H,5-8H2,1-4H3.
What are the key properties of 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide?
3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 230.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 67002011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).